Prades, Javier; Imbernon, Baldomero; Reaño González, Carlos; Peña-García, Jorge; Cerón-Carrasco, Jose Pedro; Silla Jiménez, Federico; Pérez-Sánchez, Horacio(SAGE Publications, 2020-01)
[EN] The full-understanding of the dynamics of molecular systems at the atomic scale is of great relevance in the fields of chemistry, physics, materials science, and drug discovery just to name a few. Molecular dynamics ...
Imbernón, Baldomero; Serrano, Antonio; Bueno-Crespo, Andrés; Abellán, José L.; Pérez-Sánchez, Horacio; Cecilia-Canales, José María(Oxford University Press, 2020-01-21)
[EN] Motivation
Molecular docking methods are extensively used to predict the interaction between protein-ligand systems in terms of structure and binding affinity, through the optimization of a physics-based scoring ...
Serrano, Antonio; Imbernón, Baldomero; Pérez-Sánchez, Horacio; Cecilia-Canales, José María; Bueno-Crespo, Andrés; Abellán, José L.(Elsevier, 2020-11)
[EN] Molecular docking is often used in computational chemistry to accelerate drug discovery at early stages. Many molecular simulations are performed to select the right pharmacological candidate. However, traditional ...